PRD_002222
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | N1 | sing | 1.47Å | 1.48Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| N1 | C4 | sing | 1.35Å | 1.37Å | |
| O2 | C4 | doub | 1.22Å | 1.25Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | sing | 1.48Å | 1.41Å | |
| C11 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C10 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.43Å | Aromatic |
| C7 | BR1 | sing | 1.89Å | 1.99Å | |
| C8 | O3 | sing | 1.36Å | 1.38Å | |
| O3 | C9 | sing | 1.43Å | 1.44Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| O4 | C12 | doub | 1.21Å | 1.24Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C13 | N2 | sing | 1.46Å | 1.47Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.53Å | 1.57Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.51Å | 1.56Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | C15 | doub | 1.35Å | 1.32Å | Aromatic |
| C15 | N3 | sing | 1.37Å | 1.35Å | Aromatic |
| N3 | C16 | sing | 1.47Å | 1.44Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.56Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.51Å | 1.41Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C24 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | H32 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | H33 | sing | 1.08Å | 1.08Å | |
| C28 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | H34 | sing | 1.08Å | 1.08Å | |
| C29 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | H35 | sing | 1.08Å | 1.08Å | |
| C29 | H36 | sing | 1.08Å | 1.08Å | |
| C31 | N3 | sing | 1.35Å | 1.33Å | Aromatic |
| N4 | C30 | sing | 1.34Å | 1.33Å | Aromatic |
| C30 | H37 | sing | 1.08Å | 1.08Å | |
| N4 | C31 | doub | 1.30Å | 1.34Å | Aromatic |
| C31 | H38 | sing | 1.08Å | 1.08Å | |
| N5 | C32 | sing | 1.46Å | 1.50Å | |
| N5 | H39 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.51Å | 1.53Å | |
| C32 | C34 | sing | 1.53Å | 1.54Å | |
| C32 | H40 | sing | 1.09Å | 1.10Å | |
| C33 | O5 | doub | 1.21Å | 1.22Å | |
| C34 | O6 | sing | 1.43Å | 1.41Å | |
| C34 | H41 | sing | 1.09Å | 1.10Å | |
| C34 | H42 | sing | 1.09Å | 1.10Å | |
| O6 | H43 | sing | 0.97Å | 0.95Å | |
| N6 | C35 | sing | 1.47Å | 1.46Å | |
| N6 | H44 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.53Å | 1.52Å | |
| C35 | C38 | sing | 1.51Å | 1.50Å | |
| C35 | H45 | sing | 1.09Å | 1.10Å | |
| C36 | C37 | sing | 1.53Å | 1.51Å | |
| C36 | O7 | sing | 1.43Å | 1.45Å | |
| C36 | H46 | sing | 1.09Å | 1.10Å | |
| C37 | H47 | sing | 1.09Å | 1.10Å | |
| C37 | H48 | sing | 1.09Å | 1.10Å | |
| C37 | H49 | sing | 1.09Å | 1.10Å | |
| O7 | P1 | sing | 1.61Å | 1.63Å | |
| P1 | O8 | doub | 1.48Å | 1.51Å | |
| P1 | O9 | sing | 1.61Å | 1.53Å | |
| P1 | O10 | sing | 1.61Å | 1.54Å | |
| O9 | H50 | sing | 0.97Å | 0.95Å | |
| O10 | H51 | sing | 0.97Å | 0.95Å | |
| C38 | O11 | doub | 1.21Å | 1.24Å | |
| N7 | H52 | sing | 0.97Å | 1.00Å | |
| N7 | H53 | sing | 0.97Å | 1.00Å | |
| C1 | N2 | sing | 1.35Å | 1.26Å | |
| C12 | N5 | sing | 1.35Å | 1.30Å | |
| C33 | N6 | sing | 1.35Å | 1.32Å | |
| C38 | N7 | sing | 1.35Å | 1.28Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C3 | C2 | 110.7° | 109.5° |
| C3 | N1 | C4 | 119.5° | 120.0° |
| N1 | C3 | H3 | 109.2° | 109.5° |
| N1 | C3 | H4 | 109.2° | 109.5° |
| C3 | N1 | H5 | 120.2° | 120.0° |
| C3 | C2 | C1 | 109.9° | 109.4° |
| C3 | C2 | H1 | 109.4° | 109.4° |
| C3 | C2 | H2 | 109.3° | 109.4° |
| C2 | C3 | H3 | 109.1° | 109.4° |
| C2 | C3 | H4 | 109.2° | 109.5° |
| N1 | C4 | O2 | 121.0° | 120.0° |
| N1 | C4 | C5 | 119.7° | 120.0° |
| C4 | N1 | H5 | 120.2° | 120.0° |
| O2 | C4 | C5 | 119.0° | 120.0° |
| C2 | C1 | O1 | 124.1° | 120.0° |
| C1 | C2 | H1 | 109.4° | 109.5° |
| C1 | C2 | H2 | 109.4° | 109.5° |
| C2 | C1 | N2 | 110.5° | 120.0° |
| C4 | C5 | C11 | 126.3° | 120.1° |
| C4 | C5 | C6 | 115.4° | 120.1° |
| C5 | C11 | C10 | 120.8° | 119.9° |
| C11 | C5 | C6 | 118.2° | 119.8° |
| C5 | C11 | H11 | 119.6° | 120.1° |
| C11 | C10 | C8 | 119.9° | 120.1° |
| C11 | C10 | H10 | 120.1° | 119.9° |
| C10 | C11 | H11 | 119.6° | 120.0° |
| C5 | C6 | C7 | 122.2° | 119.9° |
| C5 | C6 | H6 | 118.9° | 120.0° |
| O1 | C1 | N2 | 107.5° | 120.0° |
| C10 | C8 | C7 | 119.3° | 120.2° |
| C10 | C8 | O3 | 123.2° | 119.9° |
| C8 | C10 | H10 | 120.0° | 119.9° |
| C6 | C7 | C8 | 119.5° | 120.1° |
| C6 | C7 | BR1 | 111.7° | 119.9° |
| C7 | C6 | H6 | 118.9° | 120.1° |
| C8 | C7 | BR1 | 128.8° | 120.0° |
| C7 | C8 | O3 | 117.5° | 119.9° |
| C8 | O3 | C9 | 120.5° | 117.0° |
| O3 | C9 | H7 | 109.5° | 109.4° |
| O3 | C9 | H8 | 109.4° | 109.5° |
| O3 | C9 | H9 | 109.5° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H7 | C9 | H9 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.4° | 109.5° |
| O4 | C12 | C13 | 120.2° | 120.0° |
| O4 | C12 | N5 | 118.3° | 120.0° |
| C12 | C13 | N2 | 101.3° | 109.5° |
| C12 | C13 | C14 | 120.6° | 109.5° |
| C12 | C13 | H13 | 106.6° | 109.5° |
| C13 | C12 | N5 | 112.7° | 120.0° |
| C13 | N2 | H12 | 117.3° | 120.0° |
| N2 | C13 | C14 | 113.9° | 109.5° |
| N2 | C13 | H13 | 107.4° | 109.5° |
| C13 | N2 | C1 | 125.3° | 120.0° |
| H12 | N2 | C1 | 117.3° | 120.0° |
| C14 | C13 | H13 | 106.3° | 109.5° |
| C13 | C14 | C15 | 107.7° | 109.4° |
| C13 | C14 | H14 | 109.9° | 109.4° |
| C13 | C14 | H15 | 109.9° | 109.4° |
| C15 | C14 | H14 | 109.9° | 109.5° |
| C15 | C14 | H15 | 109.9° | 109.5° |
| C14 | C15 | C30 | 123.3° | 126.6° |
| C14 | C15 | N3 | 128.0° | 126.6° |
| H14 | C14 | H15 | 109.5° | 109.6° |
| C30 | C15 | N3 | 108.7° | 106.8° |
| C15 | C30 | N4 | 108.3° | 108.0° |
| C15 | C30 | H37 | 125.8° | 126.0° |
| C15 | N3 | C16 | 132.0° | 126.3° |
| C15 | N3 | C31 | 106.3° | 107.2° |
| N3 | C16 | C17 | 109.3° | 109.5° |
| N3 | C16 | H16 | 109.5° | 109.5° |
| N3 | C16 | H17 | 109.5° | 109.4° |
| C16 | N3 | C31 | 121.6° | 126.4° |
| C17 | C16 | H16 | 109.5° | 109.5° |
| C17 | C16 | H17 | 109.5° | 109.5° |
| C16 | C17 | C18 | 107.0° | 109.5° |
| C16 | C17 | H18 | 110.1° | 109.5° |
| C16 | C17 | H19 | 110.1° | 109.4° |
| H16 | C16 | H17 | 109.5° | 109.4° |
| C18 | C17 | H18 | 110.1° | 109.5° |
| C18 | C17 | H19 | 110.1° | 109.5° |
| C17 | C18 | C19 | 118.1° | 109.4° |
| C17 | C18 | H20 | 107.3° | 109.5° |
| C17 | C18 | H21 | 107.3° | 109.4° |
| H18 | C17 | H19 | 109.4° | 109.5° |
| C19 | C18 | H20 | 107.3° | 109.5° |
| C19 | C18 | H21 | 107.3° | 109.5° |
| C18 | C19 | C20 | 106.6° | 109.4° |
| C18 | C19 | H22 | 110.2° | 109.5° |
| C18 | C19 | H23 | 110.2° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| C20 | C19 | H22 | 110.2° | 109.5° |
| C20 | C19 | H23 | 110.2° | 109.4° |
| C19 | C20 | C21 | 112.2° | 109.4° |
| C19 | C20 | H24 | 108.8° | 109.5° |
| C19 | C20 | H25 | 108.8° | 109.4° |
| H22 | C19 | H23 | 109.5° | 109.5° |
| C21 | C20 | H24 | 108.8° | 109.5° |
| C21 | C20 | H25 | 108.8° | 109.5° |
| C20 | C21 | C22 | 106.2° | 109.4° |
| C20 | C21 | H26 | 110.3° | 109.5° |
| C20 | C21 | H27 | 110.3° | 109.4° |
| H24 | C20 | H25 | 109.4° | 109.5° |
| C22 | C21 | H26 | 110.3° | 109.5° |
| C22 | C21 | H27 | 110.3° | 109.5° |
| C21 | C22 | C23 | 114.8° | 109.4° |
| C21 | C22 | H28 | 108.1° | 109.5° |
| C21 | C22 | H29 | 108.1° | 109.4° |
| H26 | C21 | H27 | 109.5° | 109.5° |
| C23 | C22 | H28 | 108.1° | 109.5° |
| C23 | C22 | H29 | 108.1° | 109.5° |
| C22 | C23 | C24 | 106.9° | 109.5° |
| C22 | C23 | H30 | 110.1° | 109.4° |
| C22 | C23 | H31 | 110.1° | 109.5° |
| H28 | C22 | H29 | 109.4° | 109.5° |
| C24 | C23 | H30 | 110.1° | 109.5° |
| C24 | C23 | H31 | 110.1° | 109.5° |
| C23 | C24 | C29 | 120.7° | 120.0° |
| C23 | C24 | C25 | 120.7° | 120.0° |
| H30 | C23 | H31 | 109.5° | 109.5° |
| C29 | C24 | C25 | 118.5° | 120.0° |
| C24 | C29 | C28 | 121.3° | 120.0° |
| C24 | C29 | H36 | 119.3° | 120.0° |
| C24 | C25 | C26 | 120.7° | 120.0° |
| C24 | C25 | H32 | 119.6° | 120.0° |
| C26 | C25 | H32 | 119.7° | 120.0° |
| C25 | C26 | C27 | 120.6° | 120.0° |
| C25 | C26 | H33 | 119.7° | 120.0° |
| C27 | C26 | H33 | 119.7° | 120.0° |
| C26 | C27 | C28 | 119.1° | 119.9° |
| C26 | C27 | H34 | 120.5° | 120.0° |
| C28 | C27 | H34 | 120.4° | 120.0° |
| C27 | C28 | C29 | 119.7° | 120.0° |
| C27 | C28 | H35 | 120.1° | 119.9° |
| C29 | C28 | H35 | 120.1° | 120.0° |
| C28 | C29 | H36 | 119.3° | 120.0° |
| N3 | C31 | N4 | 108.9° | 108.7° |
| N3 | C31 | H38 | 125.6° | 125.6° |
| N4 | C30 | H37 | 125.8° | 126.0° |
| C30 | N4 | C31 | 107.8° | 109.3° |
| N4 | C31 | H38 | 125.5° | 125.7° |
| C32 | N5 | H39 | 114.2° | 120.0° |
| N5 | C32 | C33 | 108.2° | 109.5° |
| N5 | C32 | C34 | 111.4° | 109.5° |
| N5 | C32 | H40 | 109.3° | 109.5° |
| C32 | N5 | C12 | 131.5° | 120.0° |
| H39 | N5 | C12 | 114.2° | 120.0° |
| C33 | C32 | C34 | 110.2° | 109.4° |
| C33 | C32 | H40 | 108.9° | 109.4° |
| C32 | C33 | O5 | 120.3° | 120.0° |
| C32 | C33 | N6 | 115.5° | 120.0° |
| C34 | C32 | H40 | 108.8° | 109.5° |
| C32 | C34 | O6 | 112.6° | 109.5° |
| C32 | C34 | H41 | 108.7° | 109.5° |
| C32 | C34 | H42 | 108.7° | 109.4° |
| O5 | C33 | N6 | 124.2° | 120.0° |
| O6 | C34 | H41 | 108.7° | 109.5° |
| O6 | C34 | H42 | 108.7° | 109.5° |
| C34 | O6 | H43 | 109.5° | 114.0° |
| H41 | C34 | H42 | 109.5° | 109.5° |
| C35 | N6 | H44 | 117.4° | 120.0° |
| N6 | C35 | C36 | 104.5° | 109.4° |
| N6 | C35 | C38 | 111.1° | 109.4° |
| N6 | C35 | H45 | 110.4° | 109.5° |
| C35 | N6 | C33 | 125.1° | 120.0° |
| H44 | N6 | C33 | 117.4° | 120.0° |
| C36 | C35 | C38 | 111.2° | 109.5° |
| C36 | C35 | H45 | 109.6° | 109.5° |
| C35 | C36 | C37 | 111.9° | 109.5° |
| C35 | C36 | O7 | 108.0° | 109.5° |
| C35 | C36 | H46 | 108.8° | 109.5° |
| C38 | C35 | H45 | 109.9° | 109.5° |
| C35 | C38 | O11 | 120.0° | 120.0° |
| C35 | C38 | N7 | 120.6° | 120.0° |
| C37 | C36 | O7 | 109.3° | 109.5° |
| C37 | C36 | H46 | 108.9° | 109.4° |
| C36 | C37 | H47 | 109.5° | 109.5° |
| C36 | C37 | H48 | 109.5° | 109.5° |
| C36 | C37 | H49 | 109.5° | 109.5° |
| O7 | C36 | H46 | 109.8° | 109.5° |
| C36 | O7 | P1 | 122.4° | 123.0° |
| H47 | C37 | H48 | 109.5° | 109.4° |
| H47 | C37 | H49 | 109.5° | 109.5° |
| H48 | C37 | H49 | 109.5° | 109.4° |
| O7 | P1 | O8 | 104.7° | 109.5° |
| O7 | P1 | O9 | 100.8° | 109.5° |
| O7 | P1 | O10 | 103.8° | 109.5° |
| O8 | P1 | O9 | 116.6° | 109.5° |
| O8 | P1 | O10 | 113.2° | 109.5° |
| O9 | P1 | O10 | 115.2° | 109.4° |
| P1 | O9 | H50 | 109.5° | 114.0° |
| P1 | O10 | H51 | 109.5° | 113.9° |
| O11 | C38 | N7 | 116.6° | 120.0° |
| H52 | N7 | H53 | 120.0° | 120.1° |
| H52 | N7 | C38 | 120.0° | 120.0° |
| H53 | N7 | C38 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C3 | C2 | H3 | 120.2° | 120.0° |
| N1 | C3 | C2 | H4 | 120.2° | 120.0° |
| C3 | N1 | C4 | H5 | 180.0° | 180.0° |
| C3 | N1 | C4 | O2 | 1.4° | 0.0° |
| N1 | C3 | C2 | C1 | 75.2° | 180.0° |
| C3 | N1 | C4 | C5 | 175.2° | 180.0° |
| N1 | C3 | C2 | H1 | 44.9° | 60.0° |
| N1 | C3 | C2 | H2 | 164.7° | 60.0° |
| N1 | C3 | H3 | H4 | 119.4° | 120.0° |
| C2 | C3 | N1 | C4 | 73.4° | 180.0° |
| C3 | C2 | C1 | H1 | 120.1° | 120.0° |
| C3 | C2 | C1 | H2 | 120.0° | 120.0° |
| C3 | C2 | C1 | O1 | 37.0° | 0.1° |
| C3 | C2 | H1 | H2 | 119.8° | 120.0° |
| C2 | C3 | H3 | H4 | 119.4° | 120.0° |
| C2 | C3 | N1 | H5 | 106.6° | 0.0° |
| C3 | C2 | C1 | N2 | 166.8° | 179.7° |
| N1 | C4 | O2 | C5 | 173.8° | 180.0° |
| N1 | C4 | C5 | C11 | 14.0° | 0.3° |
| N1 | C4 | C5 | C6 | 169.8° | 180.0° |
| C4 | N1 | C3 | H3 | 46.7° | 60.0° |
| C4 | N1 | C3 | H4 | 166.4° | 60.0° |
| O2 | C4 | C5 | C11 | 159.8° | 179.8° |
| O2 | C4 | C5 | C6 | 16.4° | 0.0° |
| O2 | C4 | N1 | H5 | 178.6° | 180.0° |
| C2 | C1 | O1 | N2 | 131.0° | 179.8° |
| C1 | C2 | H1 | H2 | 119.8° | 120.1° |
| C1 | C2 | C3 | H3 | 164.6° | 60.0° |
| C1 | C2 | C3 | H4 | 45.0° | 60.0° |
| C2 | C1 | N2 | C13 | 174.4° | 179.8° |
| C2 | C1 | N2 | H12 | 5.6° | 0.2° |
| C4 | C5 | C11 | C6 | 176.1° | 179.8° |
| C4 | C5 | C11 | C10 | 178.1° | 179.8° |
| C4 | C5 | C6 | C7 | 177.9° | 180.0° |
| C5 | C4 | N1 | H5 | 4.8° | 0.0° |
| C4 | C5 | C6 | H6 | 2.1° | 0.0° |
| C4 | C5 | C11 | H11 | 1.9° | 0.0° |
| C5 | C11 | C10 | H11 | 180.0° | 179.8° |
| C5 | C11 | C10 | C8 | 0.7° | 0.5° |
| C11 | C5 | C6 | C7 | 1.4° | 0.2° |
| C11 | C5 | C6 | H6 | 178.6° | 179.7° |
| C5 | C11 | C10 | H10 | 179.3° | 179.8° |
| C10 | C11 | C5 | C6 | 2.0° | 0.5° |
| C11 | C10 | C8 | H10 | 180.0° | 179.8° |
| C11 | C10 | C8 | C7 | 1.1° | 0.2° |
| C11 | C10 | C8 | O3 | 179.0° | 179.8° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C5 | C6 | C7 | BR1 | 179.6° | 180.0° |
| C6 | C5 | C11 | H11 | 178.1° | 179.7° |
| O1 | C1 | C2 | H1 | 83.1° | 120.0° |
| O1 | C1 | C2 | H2 | 157.1° | 119.9° |
| O1 | C1 | N2 | C13 | 36.2° | 0.0° |
| O1 | C1 | N2 | H12 | 143.8° | 180.0° |
| C10 | C8 | C7 | C6 | 1.6° | 0.0° |
| C10 | C8 | C7 | O3 | 178.1° | 180.0° |
| C10 | C8 | C7 | BR1 | 179.3° | 180.0° |
| C10 | C8 | O3 | C9 | 31.1° | 0.0° |
| C8 | C10 | C11 | H11 | 179.3° | 179.7° |
| C6 | C7 | C8 | BR1 | 179.1° | 180.0° |
| C6 | C7 | C8 | O3 | 179.7° | 180.0° |
| C7 | C8 | O3 | C9 | 150.9° | 180.0° |
| C8 | C7 | C6 | H6 | 179.6° | 180.0° |
| C7 | C8 | C10 | H10 | 178.9° | 180.0° |
| BR1 | C7 | C8 | O3 | 1.2° | 0.0° |
| BR1 | C7 | C6 | H6 | 0.4° | 0.0° |
| C8 | O3 | C9 | H7 | 180.0° | 60.0° |
| C8 | O3 | C9 | H8 | 60.0° | 60.0° |
| C8 | O3 | C9 | H9 | 60.0° | 180.0° |
| O3 | C8 | C10 | H10 | 1.0° | 0.0° |
| O3 | C9 | H7 | H8 | 120.0° | 120.0° |
| O3 | C9 | H7 | H9 | 120.0° | 120.0° |
| O3 | C9 | H8 | H9 | 120.0° | 120.1° |
| H1 | C2 | C3 | H3 | 75.3° | NaN° |
| H1 | C2 | C3 | H4 | 165.0° | 60.0° |
| H1 | C2 | C1 | N2 | 46.8° | 59.8° |
| H2 | C2 | C3 | H3 | 44.5° | 60.0° |
| H2 | C2 | C3 | H4 | 75.1° | 180.0° |
| H2 | C2 | C1 | N2 | 73.1° | 60.3° |
| H3 | C3 | N1 | H5 | 133.3° | 120.0° |
| H4 | C3 | N1 | H5 | 13.6° | 120.0° |
| H7 | C9 | H8 | H9 | 120.0° | 120.0° |
| H10 | C10 | C11 | H11 | 0.7° | 0.0° |
| O4 | C12 | C13 | N5 | 146.8° | 180.0° |
| O4 | C12 | C13 | N2 | 37.1° | 0.0° |
| O4 | C12 | C13 | C14 | 89.6° | 120.0° |
| O4 | C12 | C13 | H13 | 149.3° | 120.0° |
| O4 | C12 | N5 | C32 | 26.1° | 0.0° |
| O4 | C12 | N5 | H39 | 153.9° | 180.0° |
| C12 | C13 | N2 | C14 | 131.0° | 120.0° |
| C12 | C13 | N2 | H13 | 111.6° | 120.0° |
| C12 | C13 | N2 | H12 | 45.6° | 95.0° |
| C12 | C13 | C14 | H13 | 121.2° | 120.0° |
| C12 | C13 | C14 | C15 | 72.3° | 175.0° |
| C12 | C13 | C14 | H14 | 47.4° | 65.0° |
| C12 | C13 | C14 | H15 | 168.0° | 55.0° |
| C13 | C12 | N5 | C32 | 173.7° | 180.0° |
| C13 | C12 | N5 | H39 | 6.4° | 0.0° |
| C12 | C13 | N2 | C1 | 134.4° | 85.0° |
| C13 | N2 | H12 | C1 | 180.0° | 180.0° |
| N2 | C13 | C14 | H13 | 118.1° | 120.0° |
| N2 | C13 | C14 | C15 | 48.4° | 65.0° |
| N2 | C13 | C14 | H14 | 168.1° | 55.0° |
| N2 | C13 | C14 | H15 | 71.4° | 175.0° |
| N2 | C13 | C12 | N5 | 176.0° | 180.0° |
| H12 | N2 | C13 | C14 | 85.5° | 25.0° |
| H12 | N2 | C13 | H13 | 157.1° | 145.0° |
| C13 | C14 | C15 | H14 | 119.7° | 119.9° |
| C13 | C14 | C15 | H15 | 119.7° | 119.9° |
| C13 | C14 | H14 | H15 | 120.8° | 120.0° |
| C13 | C14 | C15 | C30 | 76.7° | 84.7° |
| C13 | C14 | C15 | N3 | 102.1° | 95.0° |
| C14 | C13 | N2 | C1 | 94.5° | 155.0° |
| C14 | C13 | C12 | N5 | 57.2° | 60.0° |
| H13 | C13 | C14 | C15 | 166.4° | 55.0° |
| H13 | C13 | C14 | H14 | 73.8° | 175.0° |
| H13 | C13 | C14 | H15 | 46.7° | 65.0° |
| H13 | C13 | N2 | C1 | 22.9° | 35.0° |
| H13 | C13 | C12 | N5 | 63.8° | 60.0° |
| C15 | C14 | H14 | H15 | 120.8° | 120.1° |
| C14 | C15 | C30 | N3 | 179.0° | 179.8° |
| C14 | C15 | N3 | C16 | 0.2° | 0.0° |
| C14 | C15 | N3 | C31 | 178.9° | 180.0° |
| C14 | C15 | C30 | N4 | 178.9° | 180.0° |
| C14 | C15 | C30 | H37 | 1.1° | 0.1° |
| H14 | C14 | C15 | C30 | 43.0° | 35.2° |
| H14 | C14 | C15 | N3 | 138.2° | 145.1° |
| H15 | C14 | C15 | C30 | 163.6° | 155.3° |
| H15 | C14 | C15 | N3 | 17.6° | 24.9° |
| C30 | C15 | N3 | C16 | 179.1° | 179.7° |
| C30 | C15 | N3 | C31 | 0.0° | 0.2° |
| C15 | C30 | N4 | H37 | 180.0° | 179.9° |
| C15 | C30 | N4 | C31 | 0.1° | 0.1° |
| C15 | N3 | C16 | C31 | 179.0° | 180.0° |
| C15 | N3 | C16 | C17 | 94.6° | 85.0° |
| C15 | N3 | C16 | H16 | 25.4° | 35.0° |
| C15 | N3 | C16 | H17 | 145.5° | 155.0° |
| N3 | C15 | C30 | N4 | 0.1° | 0.2° |
| N3 | C15 | C30 | H37 | 179.9° | 179.7° |
| C15 | N3 | C31 | N4 | 0.1° | 0.2° |
| C15 | N3 | C31 | H38 | 179.9° | 180.0° |
| N3 | C16 | C17 | H16 | 120.0° | 120.1° |
| N3 | C16 | C17 | H17 | 120.0° | 120.0° |
| N3 | C16 | H16 | H17 | 120.0° | 119.9° |
| N3 | C16 | C17 | C18 | 134.8° | 179.9° |
| N3 | C16 | C17 | H18 | 105.6° | 60.0° |
| N3 | C16 | C17 | H19 | 15.1° | 60.0° |
| C16 | N3 | C31 | N4 | 179.1° | 179.8° |
| C16 | N3 | C31 | H38 | 0.9° | 0.0° |
| C17 | C16 | H16 | H17 | 120.1° | 120.0° |
| C16 | C17 | C18 | H18 | 119.7° | 120.0° |
| C16 | C17 | C18 | H19 | 119.6° | 119.9° |
| C16 | C17 | H18 | H19 | 121.1° | 119.9° |
| C16 | C17 | C18 | C19 | 133.7° | 180.0° |
| C16 | C17 | C18 | H20 | 105.0° | 60.0° |
| C16 | C17 | C18 | H21 | 12.5° | 60.0° |
| C17 | C16 | N3 | C31 | 86.4° | 95.0° |
| H16 | C16 | C17 | C18 | 14.8° | 60.0° |
| H16 | C16 | C17 | H18 | 134.4° | 60.1° |
| H16 | C16 | C17 | H19 | 104.8° | 180.0° |
| H16 | C16 | N3 | C31 | 153.6° | 145.0° |
| H17 | C16 | C17 | C18 | 105.2° | 60.0° |
| H17 | C16 | C17 | H18 | 14.4° | 180.0° |
| H17 | C16 | C17 | H19 | 135.1° | 60.0° |
| H17 | C16 | N3 | C31 | 33.6° | 25.1° |
| C18 | C17 | H18 | H19 | 121.1° | 120.0° |
| C17 | C18 | C19 | H20 | 121.2° | 120.0° |
| C17 | C18 | C19 | H21 | 121.2° | 119.9° |
| C17 | C18 | H20 | H21 | 116.1° | 120.0° |
| C17 | C18 | C19 | C20 | 97.9° | 180.0° |
| C17 | C18 | C19 | H22 | 142.6° | 60.0° |
| C17 | C18 | C19 | H23 | 21.6° | 60.1° |
| H18 | C17 | C18 | C19 | 14.1° | 60.0° |
| H18 | C17 | C18 | H20 | 135.3° | 180.0° |
| H18 | C17 | C18 | H21 | 107.1° | 60.0° |
| H19 | C17 | C18 | C19 | 106.6° | 60.1° |
| H19 | C17 | C18 | H20 | 14.6° | 59.9° |
| H19 | C17 | C18 | H21 | 132.1° | 180.0° |
| C19 | C18 | H20 | H21 | 116.1° | 120.0° |
| C18 | C19 | C20 | H22 | 119.5° | 120.0° |
| C18 | C19 | C20 | H23 | 119.6° | 120.0° |
| C18 | C19 | H22 | H23 | 121.4° | 120.0° |
| C18 | C19 | C20 | C21 | 143.5° | 180.0° |
| C18 | C19 | C20 | H24 | 96.0° | 60.0° |
| C18 | C19 | C20 | H25 | 23.1° | 60.0° |
| H20 | C18 | C19 | C20 | 23.3° | 60.0° |
| H20 | C18 | C19 | H22 | 96.2° | 179.9° |
| H20 | C18 | C19 | H23 | 142.9° | 59.9° |
| H21 | C18 | C19 | C20 | 140.9° | 60.1° |
| H21 | C18 | C19 | H22 | 21.3° | 60.0° |
| H21 | C18 | C19 | H23 | 99.6° | 180.0° |
| C20 | C19 | H22 | H23 | 121.3° | 120.0° |
| C19 | C20 | C21 | H24 | 120.4° | 120.0° |
| C19 | C20 | C21 | H25 | 120.4° | 119.9° |
| C19 | C20 | H24 | H25 | 118.8° | 120.0° |
| C19 | C20 | C21 | C22 | 114.9° | 180.0° |
| C19 | C20 | C21 | H26 | 4.5° | 60.0° |
| C19 | C20 | C21 | H27 | 125.6° | 60.1° |
| H22 | C19 | C20 | C21 | 24.0° | 60.0° |
| H22 | C19 | C20 | H24 | 144.4° | 180.0° |
| H22 | C19 | C20 | H25 | 96.4° | 60.0° |
| H23 | C19 | C20 | C21 | 96.9° | 60.0° |
| H23 | C19 | C20 | H24 | 23.5° | 60.0° |
| H23 | C19 | C20 | H25 | 142.7° | 180.0° |
| C21 | C20 | H24 | H25 | 118.8° | 120.0° |
| C20 | C21 | C22 | H26 | 119.5° | 120.0° |
| C20 | C21 | C22 | H27 | 119.5° | 119.9° |
| C20 | C21 | H26 | H27 | 121.5° | 120.0° |
| C20 | C21 | C22 | C23 | 122.4° | 180.0° |
| C20 | C21 | C22 | H28 | 1.6° | 60.0° |
| C20 | C21 | C22 | H29 | 116.8° | 60.0° |
| H24 | C20 | C21 | C22 | 124.7° | 60.0° |
| H24 | C20 | C21 | H26 | 115.9° | 180.0° |
| H24 | C20 | C21 | H27 | 5.2° | 60.0° |
| H25 | C20 | C21 | C22 | 5.5° | 60.1° |
| H25 | C20 | C21 | H26 | 125.0° | 60.0° |
| H25 | C20 | C21 | H27 | 114.0° | 180.0° |
| C22 | C21 | H26 | H27 | 121.5° | 120.0° |
| C21 | C22 | C23 | H28 | 120.8° | 120.0° |
| C21 | C22 | C23 | H29 | 120.8° | 120.0° |
| C21 | C22 | H28 | H29 | 117.5° | 120.0° |
| C21 | C22 | C23 | C24 | 89.1° | 180.0° |
| C21 | C22 | C23 | H30 | 30.5° | 60.0° |
| C21 | C22 | C23 | H31 | 151.3° | 60.0° |
| H26 | C21 | C22 | C23 | 118.2° | 60.0° |
| H26 | C21 | C22 | H28 | 121.0° | 180.0° |
| H26 | C21 | C22 | H29 | 2.6° | 60.0° |
| H27 | C21 | C22 | C23 | 2.9° | 60.1° |
| H27 | C21 | C22 | H28 | 118.0° | 60.0° |
| H27 | C21 | C22 | H29 | 123.7° | 179.9° |
| C23 | C22 | H28 | H29 | 117.6° | 120.0° |
| C22 | C23 | C24 | H30 | 119.6° | 120.0° |
| C22 | C23 | C24 | H31 | 119.6° | 120.0° |
| C22 | C23 | H30 | H31 | 121.2° | 120.0° |
| C22 | C23 | C24 | C29 | 78.4° | 90.0° |
| C22 | C23 | C24 | C25 | 100.9° | 89.8° |
| H28 | C22 | C23 | C24 | 150.1° | 60.0° |
| H28 | C22 | C23 | H30 | 90.3° | 180.0° |
| H28 | C22 | C23 | H31 | 30.5° | 60.0° |
| H29 | C22 | C23 | C24 | 31.7° | 60.0° |
| H29 | C22 | C23 | H30 | 151.3° | 60.0° |
| H29 | C22 | C23 | H31 | 87.9° | 180.0° |
| C24 | C23 | H30 | H31 | 121.2° | 120.0° |
| C23 | C24 | C29 | C25 | 179.4° | 179.8° |
| C23 | C24 | C25 | C26 | 179.0° | 180.0° |
| C23 | C24 | C25 | H32 | 1.0° | 0.0° |
| C23 | C24 | C29 | C28 | 179.2° | 179.8° |
| C23 | C24 | C29 | H36 | 0.8° | 0.0° |
| H30 | C23 | C24 | C29 | 162.0° | 29.9° |
| H30 | C23 | C24 | C25 | 18.6° | 150.3° |
| H31 | C23 | C24 | C29 | 41.2° | 150.0° |
| H31 | C23 | C24 | C25 | 139.5° | 30.2° |
| C29 | C24 | C25 | C26 | 0.4° | 0.2° |
| C29 | C24 | C25 | H32 | 179.6° | 179.8° |
| C24 | C29 | C28 | C27 | 0.2° | 0.4° |
| C24 | C29 | C28 | H36 | 180.0° | 179.8° |
| C24 | C29 | C28 | H35 | 179.7° | 179.7° |
| C24 | C25 | C26 | H32 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.3° | 0.0° |
| C24 | C25 | C26 | H33 | 179.7° | 180.0° |
| C25 | C24 | C29 | C28 | 0.1° | 0.4° |
| C25 | C24 | C29 | H36 | 179.9° | 179.8° |
| C25 | C26 | C27 | H33 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.0° |
| C25 | C26 | C27 | H34 | 179.9° | 180.0° |
| H32 | C25 | C26 | C27 | 179.7° | 180.0° |
| H32 | C25 | C26 | H33 | 0.3° | 0.0° |
| C26 | C27 | C28 | H34 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.3° | 0.2° |
| C26 | C27 | C28 | H35 | 179.6° | 179.9° |
| H33 | C26 | C27 | C28 | 179.9° | 180.0° |
| H33 | C26 | C27 | H34 | 0.1° | 0.0° |
| C27 | C28 | C29 | H35 | 180.0° | 179.9° |
| C27 | C28 | C29 | H36 | 179.8° | 179.8° |
| H34 | C27 | C28 | C29 | 179.6° | 179.8° |
| H34 | C27 | C28 | H35 | 0.4° | 0.1° |
| H35 | C28 | C29 | H36 | 0.3° | 0.1° |
| N3 | C31 | N4 | C30 | 0.2° | 0.0° |
| N3 | C31 | N4 | H38 | 180.0° | 179.8° |
| C30 | N4 | C31 | H38 | 179.8° | 179.9° |
| H37 | C30 | N4 | C31 | 179.8° | 179.8° |
| C32 | N5 | H39 | C12 | 180.0° | 180.0° |
| N5 | C32 | C33 | C34 | 122.1° | 120.0° |
| N5 | C32 | C33 | H40 | 118.7° | 120.0° |
| N5 | C32 | C34 | H40 | 120.6° | 120.1° |
| N5 | C32 | C33 | O5 | 9.1° | 0.1° |
| N5 | C32 | C34 | O6 | 53.9° | 65.0° |
| N5 | C32 | C34 | H41 | 174.3° | 175.0° |
| N5 | C32 | C34 | H42 | 66.6° | 55.0° |
| N5 | C32 | C33 | N6 | 171.4° | 180.0° |
| H39 | N5 | C32 | C33 | 94.8° | 25.0° |
| H39 | N5 | C32 | C34 | 26.5° | 95.0° |
| H39 | N5 | C32 | H40 | 146.8° | 145.0° |
| C33 | C32 | C34 | H40 | 119.3° | 120.0° |
| C32 | C33 | O5 | N6 | 179.4° | 180.0° |
| C33 | C32 | C34 | O6 | 66.3° | 55.0° |
| C33 | C32 | C34 | H41 | 54.2° | 65.0° |
| C33 | C32 | C34 | H42 | 173.2° | 175.0° |
| C32 | C33 | N6 | C35 | 176.5° | 180.0° |
| C32 | C33 | N6 | H44 | 3.5° | 0.1° |
| C33 | C32 | N5 | C12 | 85.2° | 155.0° |
| C34 | C32 | C33 | O5 | 113.0° | 120.0° |
| C32 | C34 | O6 | H41 | 120.5° | 120.0° |
| C32 | C34 | O6 | H42 | 120.5° | 120.0° |
| C32 | C34 | H41 | H42 | 118.6° | 120.0° |
| C32 | C34 | O6 | H43 | 180.0° | 180.0° |
| C34 | C32 | N5 | C12 | 153.5° | 85.0° |
| C34 | C32 | C33 | N6 | 66.5° | 60.0° |
| H40 | C32 | C33 | O5 | 127.8° | 120.0° |
| H40 | C32 | C34 | O6 | 174.4° | 175.0° |
| H40 | C32 | C34 | H41 | 65.1° | 54.9° |
| H40 | C32 | C34 | H42 | 54.0° | 65.1° |
| H40 | C32 | N5 | C12 | 33.2° | 35.0° |
| H40 | C32 | C33 | N6 | 52.7° | 60.0° |
| O5 | C33 | N6 | C35 | 4.1° | 0.0° |
| O5 | C33 | N6 | H44 | 175.9° | 179.9° |
| O6 | C34 | H41 | H42 | 118.5° | 120.0° |
| H41 | C34 | O6 | H43 | 59.5° | 60.0° |
| H42 | C34 | O6 | H43 | 59.5° | 60.1° |
| C35 | N6 | H44 | C33 | 180.0° | 179.9° |
| N6 | C35 | C36 | C38 | 120.0° | 119.9° |
| N6 | C35 | C36 | H45 | 118.3° | 120.0° |
| N6 | C35 | C38 | H45 | 122.5° | 120.0° |
| N6 | C35 | C36 | C37 | 178.4° | 55.0° |
| N6 | C35 | C36 | O7 | 58.1° | 65.0° |
| N6 | C35 | C36 | H46 | 61.1° | 175.0° |
| N6 | C35 | C38 | O11 | 47.7° | 0.0° |
| N6 | C35 | C38 | N7 | 112.8° | 180.0° |
| H44 | N6 | C35 | C36 | 3.5° | 24.9° |
| H44 | N6 | C35 | C38 | 123.6° | 95.1° |
| H44 | N6 | C35 | H45 | 114.2° | 144.9° |
| C36 | C35 | C38 | H45 | 121.5° | 120.1° |
| C35 | C36 | C37 | O7 | 119.6° | 120.1° |
| C35 | C36 | C37 | H46 | 120.4° | 120.0° |
| C35 | C36 | O7 | H46 | 118.6° | 120.0° |
| C35 | C36 | C37 | H47 | 180.0° | 179.9° |
| C35 | C36 | C37 | H48 | 60.0° | 60.0° |
| C35 | C36 | C37 | H49 | 60.0° | 60.0° |
| C35 | C36 | O7 | P1 | 116.4° | 120.0° |
| C36 | C35 | C38 | O11 | 68.3° | 119.9° |
| C36 | C35 | N6 | C33 | 176.5° | 155.0° |
| C36 | C35 | C38 | N7 | 131.2° | 60.0° |
| C38 | C35 | C36 | C37 | 61.6° | 175.0° |
| C38 | C35 | C36 | O7 | 178.1° | 54.9° |
| C38 | C35 | C36 | H46 | 58.9° | 65.0° |
| C35 | C38 | O11 | N7 | 161.2° | 180.0° |
| C35 | C38 | N7 | H52 | 161.1° | 0.1° |
| C35 | C38 | N7 | H53 | 18.9° | 180.0° |
| C38 | C35 | N6 | C33 | 56.4° | 85.0° |
| H45 | C35 | C36 | C37 | 60.1° | 64.9° |
| H45 | C35 | C36 | O7 | 60.2° | 175.0° |
| H45 | C35 | C36 | H46 | 179.5° | 55.0° |
| H45 | C35 | C38 | O11 | 170.2° | 120.0° |
| H45 | C35 | N6 | C33 | 65.7° | 35.0° |
| H45 | C35 | C38 | N7 | 9.7° | 60.0° |
| C37 | C36 | O7 | H46 | 119.4° | 120.0° |
| C36 | C37 | H47 | H48 | 120.0° | 120.0° |
| C36 | C37 | H47 | H49 | 120.0° | 120.1° |
| C36 | C37 | H48 | H49 | 120.0° | 120.0° |
| C37 | C36 | O7 | P1 | 121.6° | 120.0° |
| O7 | C36 | C37 | H47 | 60.4° | 60.0° |
| O7 | C36 | C37 | H48 | 179.6° | 180.0° |
| O7 | C36 | C37 | H49 | 59.6° | 60.0° |
| C36 | O7 | P1 | O8 | 177.7° | 55.0° |
| C36 | O7 | P1 | O9 | 60.8° | 175.0° |
| C36 | O7 | P1 | O10 | 58.7° | 65.0° |
| H46 | C36 | C37 | H47 | 59.6° | 60.0° |
| H46 | C36 | C37 | H48 | 60.4° | 60.0° |
| H46 | C36 | C37 | H49 | 179.6° | 180.0° |
| H46 | C36 | O7 | P1 | 2.2° | 0.0° |
| H47 | C37 | H48 | H49 | 120.0° | 120.0° |
| O7 | P1 | O8 | O9 | 110.4° | 120.0° |
| O7 | P1 | O8 | O10 | 112.4° | 120.0° |
| O7 | P1 | O9 | O10 | 111.0° | 120.0° |
| O7 | P1 | O9 | H50 | 112.6° | 180.0° |
| O7 | P1 | O10 | H51 | 112.9° | 59.9° |
| O8 | P1 | O9 | O10 | 136.3° | 120.0° |
| O8 | P1 | O9 | H50 | 0.0° | 59.9° |
| O8 | P1 | O10 | H51 | 0.0° | 180.0° |
| O9 | P1 | O10 | H51 | 137.8° | 60.0° |
| O10 | P1 | O9 | H50 | 136.3° | 60.0° |
| O11 | C38 | N7 | H52 | 0.0° | 179.9° |
| O11 | C38 | N7 | H53 | 180.0° | 0.0° |
| H52 | N7 | H53 | C38 | 180.0° | 179.9° |
